[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

C26H42O4 — CID 90031266

IUPAC[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCCCCCCCCCCCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C26H42O4/c1-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(29-25(27)20(2)3)24(19-22)30-26(28)21(4)5/h17-21H,6-16H2,1-5H3
InChIKeyQKMCNJWFRPPZHM-UHFFFAOYSA-N
MW418.62 g/mol
LogP7.27
Rot. Bonds15

About [4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (PubChem CID 90031266) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is [4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
PubChem CID90031266
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
SMILESCCCCCCCCCCCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChIInChI=1S/C26H42O4/c1-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(29-25(27)20(2)3)24(19-22)30-26(28)21(4)5/h17-21H,6-16H2,1-5H3
InChIKeyQKMCNJWFRPPZHM-UHFFFAOYSA-N
XLogP7.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
[4-(3,4-diamino-4-oxobutyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 143538894
[4-methyl-2-[2-(4-pentylphenyl)acetyl]oxyphenyl] 2-(4-pentylphenyl)acetate
CID 20688232
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
[2-methoxy-4-[2-(methylamino)ethyl]phenyl] 2-methylpropanoate
CID 166668428
[4-(2,3-diamino-3-oxopropyl)-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;hydrochloride
CID 173122253
[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate
CID 150283154
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
[4-[(2S)-2-amino-3-[(2S)-1-butoxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 66947431

Frequently Asked Questions

What is the IUPAC name of [4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The IUPAC name of [4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (CID 90031266) is [4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The canonical SMILES for [4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is CCCCCCCCCCCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1.
What is the InChIKey of [4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
The InChIKey is QKMCNJWFRPPZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(29-25(27)20(2)3)24(19-22)30-26(28)21(4)5/h17-21H,6-16H2,1-5H3.
What are the key properties of [4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 418.62 g/mol, XLogP of 7.27, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 90031266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).